Molecule

ID:72152

General Information
Structure
Molecular Formula
C₆H₇Cl₂N₃O₂
Molecular Mass
224.04468
Exact Mass
222.99153184
Charge
0
InChI
InChI=1S/C6H6ClN3O2.ClH/c1-12-5(11)3-2-4-8-6(7)10-9-4;/h2-3H,1H3,(H,8,9,10);1H/b3-2-;
InChIKey
BHOOQIYULTVNHY-OLGQORCHSA-N
Canonic Smiles
COC(=O)/C=C\c1n[nH]c(n1)Cl.Cl
Isomeric Smiles
n1c([nH]nc1/C=C\C(=O)OC)Cl.Cl
Calculated Properties
JChem
Acid pKa
7.0356545
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9581535
LogD (pH = 7.4)
1.4773057
Log P
1.9702688
Molar Refractivity
45.3022
Polarizability
16.3512
Polar Surface Area
67.87
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation